5-[[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C20H17NO3S — CID 14459948

IUPAC5-[[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccccc1/C=C/C(=O)c1ccc(CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C20H17NO3S/c1-13-4-2-3-5-15(13)10-11-17(22)16-8-6-14(7-9-16)12-18-19(23)21-20(24)25-18/h2-11,18H,12H2,1H3,(H,21,23,24)/b11-10+
InChIKeyIHRPYRQPHZUSSW-ZHACJKMWSA-N
MW351.43 g/mol
LogP3.79
Rot. Bonds5

About 5-[[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 14459948) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is 5-[[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID14459948
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name5-[[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccccc1/C=C/C(=O)c1ccc(CC2SC(=O)NC2=O)cc1
InChIInChI=1S/C20H17NO3S/c1-13-4-2-3-5-15(13)10-11-17(22)16-8-6-14(7-9-16)12-18-19(23)21-20(24)25-18/h2-11,18H,12H2,1H3,(H,21,23,24)/b11-10+
InChIKeyIHRPYRQPHZUSSW-ZHACJKMWSA-N
XLogP3.79
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[2-(4-tert-butylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 5715382
2-[2-(4-Methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 830027
5-[[4-(2-Phenylethyl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 46231436
5-[([1,1'-Biphenyl]-4-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 46231484
5-(2-Naphthalenylmethyl)-2,4-thiazolidinedione
CID 44280082
2,4-Thiazolidinedione, 5-((3,4-dimethylphenyl)methyl)-
CID 3061688
(2E)-2-[2-(2-methylphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one
CID 2120108
5-[(4-Benzylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 46231434
5-[[4-[(E)-2-phenylethenyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 46231435
5-[(4-Benzoylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 46231483
2-[[2-(4-Acetylphenyl)phenyl]methylsulfinyl]acetamide
CID 11702427
5-{[4-(3-Phenylpropanoyl)phenyl]methyl}-1,3-thiazolidine-2,4-dione
CID 14459913

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 14459948) is 5-[[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1ccccc1/C=C/C(=O)c1ccc(CC2SC(=O)NC2=O)cc1.
What is the InChIKey of 5-[[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is IHRPYRQPHZUSSW-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-13-4-2-3-5-15(13)10-11-17(22)16-8-6-14(7-9-16)12-18-19(23)21-20(24)25-18/h2-11,18H,12H2,1H3,(H,21,23,24)/b11-10+.
What are the key properties of 5-[[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 351.43 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 14459948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).